tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate

C17H27N3O3 — CID 175896011

IUPACtert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnn(C3CCCCO3)c2)C1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)19-8-7-13(11-19)14-10-18-20(12-14)15-6-4-5-9-22-15/h10,12-13,15H,4-9,11H2,1-3H3
InChIKeyMLCSKZPXDOWBCG-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate (PubChem CID 175896011) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate
PubChem CID175896011
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnn(C3CCCCO3)c2)C1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)19-8-7-13(11-19)14-10-18-20(12-14)15-6-4-5-9-22-15/h10,12-13,15H,4-9,11H2,1-3H3
InChIKeyMLCSKZPXDOWBCG-UHFFFAOYSA-N
XLogP3.31
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(4-methoxyoxan-4-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124571375
1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402144
1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402146
1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402226
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146423268
1-O-tert-butyl 4-O-ethyl (3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146423272
Tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153332974
Tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 153338997
Tert-butyl 4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidine-1-carboxylate
CID 166561620
trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]boranuide
CID 169209594
Tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate
CID 170236298
Tert-butyl 4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 178533794

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate (CID 175896011) is tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnn(C3CCCCO3)c2)C1.
What is the InChIKey of tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is MLCSKZPXDOWBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)19-8-7-13(11-19)14-10-18-20(12-14)15-6-4-5-9-22-15/h10,12-13,15H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175896011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).